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Information card for entry 2237198
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| Coordinates | 2237198.cif |
|---|---|
| Structure factors | 2237198.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | 1-(2-Chlorobenzoyl)-3-(3-methoxyphenyl)thiourea |
|---|---|
| Chemical name | 1-(2-Chlorobenzoyl)-3-(3-methoxyphenyl)thiourea |
| Formula | C15 H13 Cl N2 O2 S |
| Calculated formula | C15 H13 Cl N2 O2 S |
| SMILES | C(=O)(NC(=S)Nc1cc(ccc1)OC)c1c(cccc1)Cl |
| Title of publication | 1-(2-Chlorobenzoyl)-3-(3-methoxyphenyl)thiourea |
| Authors of publication | Rauf, M. Khawar; Ebihara, Masahiro; Badshah, Amin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 1 |
| Pages of publication | o19 |
| a | 6.276 ± 0.003 Å |
| b | 10.202 ± 0.005 Å |
| c | 11.411 ± 0.005 Å |
| α | 94.541 ± 0.007° |
| β | 93.305 ± 0.006° |
| γ | 96.918 ± 0.007° |
| Cell volume | 721.4 ± 0.6 Å3 |
| Cell temperature | 123.15 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0377 |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.0864 |
| Weighted residual factors for all reflections included in the refinement | 0.0877 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2237198.cif 2237198.hkl |
| 181293 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/71. |
2237198.cif 2237198.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237198.cif 2237198.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237198.cif 2237198.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2237198.cif 2237198.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237198.cif 2237198.hkl |
| 73419 | 2013-02-20 | cif/ Adding structures of 2237198 via cif-deposit CGI script. |
2237198.cif |
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Users of the data should acknowledge the original authors of the
structural data.